ethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate

C13H11ClF3NO3 — CID 10853230

IUPACethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@@](O)(c1c[nH]c2cccc(Cl)c12)C(F)(F)F
InChIInChI=1S/C13H11ClF3NO3/c1-2-21-11(19)12(20,13(15,16)17)7-6-18-9-5-3-4-8(14)10(7)9/h3-6,18,20H,2H2,1H3/t12-/m0/s1
InChIKeyKUTNQLJDXVKOES-LBPRGKRZSA-N
MW321.68 g/mol
LogP3.13
Rot. Bonds3

About ethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate

ethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 10853230) has the molecular formula C13H11ClF3NO3 and a molecular weight of 321.68 g/mol. Its IUPAC name is ethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID10853230
Molecular FormulaC13H11ClF3NO3
Molecular Weight321.68 g/mol
Exact Mass321.04
IUPAC Nameethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@@](O)(c1c[nH]c2cccc(Cl)c12)C(F)(F)F
InChIInChI=1S/C13H11ClF3NO3/c1-2-21-11(19)12(20,13(15,16)17)7-6-18-9-5-3-4-8(14)10(7)9/h3-6,18,20H,2H2,1H3/t12-/m0/s1
InChIKeyKUTNQLJDXVKOES-LBPRGKRZSA-N
XLogP3.13
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.68
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 134821319
ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate
CID 12060174
ethyl 2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 134821530
propyl 2-(4-chloro-1H-indol-3-yl)acetate
CID 71346867
1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane
CID 145106752
ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 83411281
ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 135003503
ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate
CID 23237339
ethyl 2-(3-chloro-2-methoxyphenyl)-2,2-difluoroacetate
CID 166132530
ethyl 4-hydroxy-1H-indole-3-carboxylate
CID 13186947
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
ethyl 3-methyl-1H-indole-4-carboxylate
CID 90251191

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 10853230) is ethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)[C@@](O)(c1c[nH]c2cccc(Cl)c12)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is KUTNQLJDXVKOES-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H11ClF3NO3/c1-2-21-11(19)12(20,13(15,16)17)7-6-18-9-5-3-4-8(14)10(7)9/h3-6,18,20H,2H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 321.68 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 10853230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).